Information card for entry 1560045

Structure parameters

• Formula: C19 H15 N3 O4
• Calculated formula: C19 H15 N3 O4
• SMILES: [O-]c1c(N(=O)=O)c(O)ccc1.[nH+]1c2c(c(N)c3c1cccc3)cccc2
• Title of publication: Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol
• Authors of publication: Rajkumar, Madhu; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 178 - 185
• a: 7.7638 ± 0.0014 Å
• b: 8.5897 ± 0.0015 Å
• c: 12.723 ± 0.002 Å
• α: 105.585 ± 0.007°
• β: 102.978 ± 0.007°
• γ: 95.062 ± 0.007°
• Cell volume: 786.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No